[9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride

C52H61ClN4O19 — CID 10148323

About [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride

[9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 10148323) has the molecular formula C52H61ClN4O19 and a molecular weight of 1081.52 g/mol. Its IUPAC name is [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

• Compound Name: [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
• PubChem CID: 10148323
• Molecular Formula: C52H61ClN4O19
• Molecular Weight: 1081.52 g/mol
• Exact Mass: 1080.36
• IUPAC Name: [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
• SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C2=C3C=CC(N(C)C)=CC3OC3=CC(=[N+](C)C)C=CC32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[Cl-]
• InChI: InChI=1S/C52H61N4O19.ClH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23,40,45H,18-19,24-31H2,1-9H3;1H/q+1;/p-1
• InChIKey: JXRNWYUFWMVPPF-UHFFFAOYSA-M
• XLogP: 0.28
• TPSA: 250.82 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.52
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?

The IUPAC name of [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride (CID 10148323) is [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride.

What is the SMILES notation for [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?

The canonical SMILES for [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C2=C3C=CC(N(C)C)=CC3OC3=CC(=[N+](C)C)C=CC32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[Cl-].

What is the InChIKey of [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?

The InChIKey is JXRNWYUFWMVPPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H61N4O19.ClH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23,40,45H,18-19,24-31H2,1-9H3;1H/q+1;/p-1.

What are the key properties of [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?

[9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 1081.52 g/mol, XLogP of 0.28, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 10148323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).